data_157 # _chem_comp.id 157 _chem_comp.name "6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GR157368 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 226.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 157 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QHR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 157 C1 C1 C 0 1 N N N 8.370 22.240 50.996 0.362 0.303 0.141 C1 157 1 157 C2 C2 C 0 1 N N N 9.103 23.497 50.589 -0.357 -0.303 1.347 C2 157 2 157 C3 C3 C 0 1 N N N 10.223 23.131 49.673 0.313 0.175 2.636 C3 157 3 157 C4 C4 C 0 1 N N N 9.729 22.468 48.412 -0.406 -0.430 3.842 C4 157 4 157 C5 C5 C 0 1 N N N 10.836 22.268 47.435 0.254 0.040 5.111 C5 157 5 157 N6 N6 N 0 1 N N N 11.226 23.261 46.664 -0.221 -0.375 6.327 N6 157 6 157 N7 N7 N 0 1 N N N 11.417 21.109 47.273 1.271 0.837 5.053 N7 157 7 157 O8 O8 O 0 1 N N N 8.525 23.627 54.065 -2.631 -0.566 -1.212 O8 157 8 157 O9 O9 O 0 1 N N N 5.332 22.521 54.466 -1.155 0.922 -4.164 O9 157 9 157 C10 C10 C 0 1 N N R 6.341 21.640 52.466 0.411 0.431 -2.353 C10 157 10 157 C11 C11 C 0 1 N N N 5.102 19.565 52.516 2.055 -0.809 -3.717 C11 157 11 157 C12 C12 C 0 1 N N N 6.269 20.257 51.837 1.873 -0.046 -2.389 C12 157 12 157 C13 C13 C 0 1 N N S 5.849 21.370 53.879 -0.245 -0.057 -3.661 C13 157 13 157 C14 C14 C 0 1 N N N 4.730 20.380 53.743 0.944 -0.242 -4.636 C14 157 14 157 C16 C16 C 0 1 N N R 7.737 22.245 52.386 -0.309 -0.175 -1.147 C16 157 15 157 C15 C15 C 0 1 N N N 7.766 23.549 53.139 -1.752 0.259 -1.153 C15 157 16 157 H11 1H1 H 0 1 N N N 7.597 21.990 50.231 0.310 1.390 0.196 H11 157 17 157 H12 2H1 H 0 1 N N N 9.047 21.359 50.894 1.406 -0.011 0.145 H12 157 18 157 H21 1H2 H 0 1 N N N 8.422 24.260 50.144 -0.305 -1.390 1.292 H21 157 19 157 H22 2H2 H 0 1 N N N 9.449 24.089 51.467 -1.401 0.011 1.343 H22 157 20 157 H31 1H3 H 0 1 N N N 10.861 24.015 49.441 0.261 1.263 2.690 H31 157 21 157 H32 2H3 H 0 1 N N N 10.980 22.498 50.192 1.357 -0.138 2.640 H32 157 22 157 H41 1H4 H 0 1 N N N 9.200 21.511 48.632 -0.354 -1.518 3.787 H41 157 23 157 H42 2H4 H 0 1 N N N 8.880 23.031 47.958 -1.450 -0.116 3.837 H42 157 24 157 HN61 1HN6 H 0 0 N N N 11.983 23.124 45.995 0.204 -0.071 7.144 HN61 157 25 157 HN62 2HN6 H 0 0 N N N 11.461 24.055 47.258 -0.986 -0.969 6.370 HN62 157 26 157 HN7 HN7 H 0 1 N N N 10.860 20.263 47.399 1.608 1.131 4.192 HN7 157 27 157 HO9 HO9 H 0 1 N N N 5.024 22.352 55.348 -1.487 0.587 -5.008 HO9 157 28 157 H10 H10 H 0 1 N N N 5.729 22.413 51.946 0.375 1.519 -2.301 H10 157 29 157 H111 1H11 H 0 0 N N N 4.239 19.397 51.829 3.039 -0.609 -4.140 H111 157 30 157 H112 2H11 H 0 0 N N N 5.311 18.495 52.753 1.914 -1.879 -3.565 H112 157 31 157 H121 1H12 H 0 0 N N N 6.195 20.273 50.724 2.547 0.809 -2.355 H121 157 32 157 H122 2H12 H 0 0 N N N 7.225 19.686 51.896 2.069 -0.710 -1.547 H122 157 33 157 H13 H13 H 0 1 N N N 6.690 21.004 54.513 -0.757 -1.005 -3.499 H13 157 34 157 H141 1H14 H 0 0 N N N 3.715 20.840 53.696 1.247 0.713 -5.062 H141 157 35 157 H142 2H14 H 0 0 N N N 4.544 19.770 54.658 0.692 -0.954 -5.422 H142 157 36 157 H16 H16 H 0 1 N N N 8.445 21.562 52.910 -0.257 -1.262 -1.202 H16 157 37 157 H15 H15 H 0 1 N N N 7.205 24.489 53.006 -1.999 1.309 -1.104 H15 157 38 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 157 C1 C2 SING N N 1 157 C1 C16 SING N N 2 157 C1 H11 SING N N 3 157 C1 H12 SING N N 4 157 C2 C3 SING N N 5 157 C2 H21 SING N N 6 157 C2 H22 SING N N 7 157 C3 C4 SING N N 8 157 C3 H31 SING N N 9 157 C3 H32 SING N N 10 157 C4 C5 SING N N 11 157 C4 H41 SING N N 12 157 C4 H42 SING N N 13 157 C5 N6 SING N N 14 157 C5 N7 DOUB N N 15 157 N6 HN61 SING N N 16 157 N6 HN62 SING N N 17 157 N7 HN7 SING N N 18 157 O8 C15 DOUB N N 19 157 O9 C13 SING N N 20 157 O9 HO9 SING N N 21 157 C10 C12 SING N N 22 157 C10 C13 SING N N 23 157 C10 C16 SING N N 24 157 C10 H10 SING N N 25 157 C11 C12 SING N N 26 157 C11 C14 SING N N 27 157 C11 H111 SING N N 28 157 C11 H112 SING N N 29 157 C12 H121 SING N N 30 157 C12 H122 SING N N 31 157 C13 C14 SING N N 32 157 C13 H13 SING N N 33 157 C14 H141 SING N N 34 157 C14 H142 SING N N 35 157 C16 C15 SING N N 36 157 C16 H16 SING N N 37 157 C15 H15 SING N N 38 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 157 SMILES ACDLabs 10.04 "O=CC(CCCCC(=[N@H])N)C1CCCC1O" 157 SMILES_CANONICAL CACTVS 3.341 "NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O" 157 SMILES CACTVS 3.341 "NC(=N)CCCC[CH](C=O)[CH]1CCC[CH]1O" 157 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]([C@H](C1)O)[C@@H](CCCCC(=N)N)C=O" 157 SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(C(C1)O)C(CCCCC(=N)N)C=O" 157 InChI InChI 1.03 "InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1" 157 InChIKey InChI 1.03 FCDJKFJACUMSOZ-AXFHLTTASA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 157 "SYSTEMATIC NAME" ACDLabs 10.04 "(1E,6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide" 157 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxo-heptanimidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 157 "Create component" 1999-07-08 RCSB 157 "Modify descriptor" 2011-06-04 RCSB 157 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 157 _pdbx_chem_comp_synonyms.name GR157368 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##